1-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)-4-fluorobenzene

C16H13F3S — CID 72792639

IUPAC1-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)-4-fluorobenzene
SMILESC=CC(c1ccc(F)cc1)C(F)(F)Sc1ccccc1
InChIInChI=1S/C16H13F3S/c1-2-15(12-8-10-13(17)11-9-12)16(18,19)20-14-6-4-3-5-7-14/h2-11,15H,1H2
InChIKeyOSXMRCRHUZBTPK-UHFFFAOYSA-N
MW294.34 g/mol
LogP5.48
Rot. Bonds5

About 1-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)-4-fluorobenzene

1-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)-4-fluorobenzene (PubChem CID 72792639) has the molecular formula C16H13F3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 1-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)-4-fluorobenzene.

Molecular Properties

Compound Name1-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)-4-fluorobenzene
PubChem CID72792639
Molecular FormulaC16H13F3S
Molecular Weight294.34 g/mol
Exact Mass294.07
IUPAC Name1-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)-4-fluorobenzene
SMILESC=CC(c1ccc(F)cc1)C(F)(F)Sc1ccccc1
InChIInChI=1S/C16H13F3S/c1-2-15(12-8-10-13(17)11-9-12)16(18,19)20-14-6-4-3-5-7-14/h2-11,15H,1H2
InChIKeyOSXMRCRHUZBTPK-UHFFFAOYSA-N
XLogP5.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.34
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Phenethyl phenyl sulfide
CID 139634
Alpha,alpha-dimethylbenzyl phenyl sulfide
CID 576894
2,5-Bis(4-fluorophenyl)thiophene
CID 5095810
1,4-Difluoro-2-(1-(phenylsulfonyl)cyclohexyl)benzene
CID 44400878
5-(Trifluoromethyl)-5H-dibenzo[B,D]thiophen-5-ium tetrafluoroborate
CID 2777504
4-Biphenylyl phenyl sulfide
CID 4387159
4-tert-Butyldiphenyl sulfide
CID 11413822
4-Fluorobenzyl phenyl sulfide
CID 2737284
9-Fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine
CID 69188417
(4'-Fluorobiphenyl-4-yl)(methyl)sulfane
CID 16086871
(4'-Fluorobiphenyl-3-yl)(methyl)sulfane
CID 44392656
4-Difluoromethylsulfanyl-4'-propyl-biphenyl
CID 19436207

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)-4-fluorobenzene?
The IUPAC name of 1-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)-4-fluorobenzene (CID 72792639) is 1-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)-4-fluorobenzene.
What is the SMILES notation for 1-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)-4-fluorobenzene?
The canonical SMILES for 1-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)-4-fluorobenzene is C=CC(c1ccc(F)cc1)C(F)(F)Sc1ccccc1.
What is the InChIKey of 1-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)-4-fluorobenzene?
The InChIKey is OSXMRCRHUZBTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3S/c1-2-15(12-8-10-13(17)11-9-12)16(18,19)20-14-6-4-3-5-7-14/h2-11,15H,1H2.
What are the key properties of 1-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)-4-fluorobenzene?
1-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)-4-fluorobenzene has a molecular weight of 294.34 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)-4-fluorobenzene is sourced from PubChem (CID 72792639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).